1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene

C32H50O8 — CID 123414097

IUPAC1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene
SMILESCCC(C)(CCCOCc1cc(OC)cc(OC)c1)OCCC(C)(C)OCCOCc1cc(OC)cc(OC)c1
InChIInChI=1S/C32H50O8/c1-9-32(4,11-10-13-37-23-25-17-27(33-5)21-28(18-25)34-6)40-14-12-31(2,3)39-16-15-38-24-26-19-29(35-7)22-30(20-26)36-8/h17-22H,9-16,23-24H2,1-8H3
InChIKeyAKQAWPJJPZHZSO-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.61
Rot. Bonds21

About 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene

1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene (PubChem CID 123414097) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene
PubChem CID123414097
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Name1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene
SMILESCCC(C)(CCCOCc1cc(OC)cc(OC)c1)OCCC(C)(C)OCCOCc1cc(OC)cc(OC)c1
InChIInChI=1S/C32H50O8/c1-9-32(4,11-10-13-37-23-25-17-27(33-5)21-28(18-25)34-6)40-14-12-31(2,3)39-16-15-38-24-26-19-29(35-7)22-30(20-26)36-8/h17-22H,9-16,23-24H2,1-8H3
InChIKeyAKQAWPJJPZHZSO-UHFFFAOYSA-N
XLogP6.61
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene?
The IUPAC name of 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene (CID 123414097) is 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene is CCC(C)(CCCOCc1cc(OC)cc(OC)c1)OCCC(C)(C)OCCOCc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene?
The InChIKey is AKQAWPJJPZHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8/c1-9-32(4,11-10-13-37-23-25-17-27(33-5)21-28(18-25)34-6)40-14-12-31(2,3)39-16-15-38-24-26-19-29(35-7)22-30(20-26)36-8/h17-22H,9-16,23-24H2,1-8H3.
What are the key properties of 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene?
1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene has a molecular weight of 562.74 g/mol, XLogP of 6.61, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 123414097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).